ExTASY Extensible Tools for Advanced Sampling and analYsis

Prof. Shantenu Jha received a 3-year NSF grant of $617,005 for the project "ExTASY Extensible Tools for Advanced Sampling and analYsis".   ExTASY is a $1.35M collaborative project between Rutgers, Rice, Duke and IBM. It has a sister project in the UK funded by the EPSRC -- UK's equivalent of NSF.   The UK partners are Edinburgh, Nottingham and Imperial College.

This award supports the development of ExTASY - Extensible Toolkit for Advanced Sampling and analYsis, a conceptual and software framework that will provide a step-change in the sampling of the conformational space of macromolecular systems. Specifically, ExTASY is a lightweight toolkit to enable first-class support for ensemble-based simulations and their seamless integration with dynamic analysis capabilities and ultra-large time step integration methods.

ExTASY will advance the understanding of biologically important systems, as it will be used to obtain fast and accurate sampling of the conformational dynamics of stable proteins - a prerequisite for the accurate prediction of thermodynamic parameters and biological functions. It will also allow tackling systems like intrinsically disordered proteins, which can be beyond the reach of classical structural biology.